Journal of Physical Chemistry Letters, volume 6, issue 12, pages 2363-2366
Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material.
3
Department
of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Saskatchewan S7N 5E2, Canada
|
4
Canadian Light Source, Saskatoon, Saskatchewan S7N 2 V3, Canada
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Publication type: Journal Article
Publication date: 2015-06-09
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 5.7
ISSN: 19487185, 19487185
Physical and Theoretical Chemistry
General Materials Science
Abstract
The search for stable polymeric nitrogen and polynitrogen compounds has attracted great attention due to their potential applications as high-energy-density materials. Here we report a theoretical prediction of an interesting LiN5 crystal through first-principles calculations and unbiased structure searching techniques. Theoretical calculations reveal that crystalline LiN5 is thermodynamically stable at pressures above 9.9 GPa, and remains metastable at ambient conditions. The metastability of LiN5 stems from the inherent stability of the N5(-) anions and strong anion-cation interactions. It is therefore possible to synthesize LiN5 by compressing solid LiN3 and N2 gas under high pressure and quench recover the product to ambient conditions. To the best of our knowledge, this is the first time that stable N5(-) anions are predicted in crystalline states. The weight ratio of nitrogen in LiN5 is nearly 91%, placing LiN5 as a promising high-energy material. The decomposition of LiN5 is expected to be highly exothermic, releasing an energy of approximately 2.72 kJ·g(-1). The present results open a new avenue to synthesize polynitrogen compounds and provide a key perspective toward the understanding of novel chemical bonding in nitrogen-rich compounds.
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Peng F. et al. Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material. // Journal of Physical Chemistry Letters. 2015. Vol. 6. No. 12. pp. 2363-2366.
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Peng F., Yao Y., Liu H., Ma Y. Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material. // Journal of Physical Chemistry Letters. 2015. Vol. 6. No. 12. pp. 2363-2366.
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TY - JOUR
DO - 10.1021/acs.jpclett.5b00995
UR - https://doi.org/10.1021/acs.jpclett.5b00995
TI - Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material.
T2 - Journal of Physical Chemistry Letters
AU - Peng, Feng
AU - Yao, Yansun
AU - Liu, Hanyu
AU - Ma, Yan-Ming
PY - 2015
DA - 2015/06/09 00:00:00
PB - American Chemical Society (ACS)
SP - 2363-2366
IS - 12
VL - 6
SN - 1948-7185
SN - 1948-7185
ER -
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@article{2015_Peng,
author = {Feng Peng and Yansun Yao and Hanyu Liu and Yan-Ming Ma},
title = {Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material.},
journal = {Journal of Physical Chemistry Letters},
year = {2015},
volume = {6},
publisher = {American Chemical Society (ACS)},
month = {jun},
url = {https://doi.org/10.1021/acs.jpclett.5b00995},
number = {12},
pages = {2363--2366},
doi = {10.1021/acs.jpclett.5b00995}
}
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Peng, Feng, et al. “Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material..” Journal of Physical Chemistry Letters, vol. 6, no. 12, Jun. 2015, pp. 2363-2366. https://doi.org/10.1021/acs.jpclett.5b00995.